ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate

C12H18O4 — CID 67629108

IUPACethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OCC)C(OC(C)=O)C1
InChIInChI=1S/C12H18O4/c1-4-15-12(14)10-6-5-8(2)7-11(10)16-9(3)13/h10-11H,2,4-7H2,1,3H3
InChIKeyPBYUIROEIJADGL-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds3

About ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate

ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate (PubChem CID 67629108) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate
PubChem CID67629108
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OCC)C(OC(C)=O)C1
InChIInChI=1S/C12H18O4/c1-4-15-12(14)10-6-5-8(2)7-11(10)16-9(3)13/h10-11H,2,4-7H2,1,3H3
InChIKeyPBYUIROEIJADGL-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate (CID 67629108) is ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(C(=O)OCC)C(OC(C)=O)C1.
What is the InChIKey of ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is PBYUIROEIJADGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-12(14)10-6-5-8(2)7-11(10)16-9(3)13/h10-11H,2,4-7H2,1,3H3.
What are the key properties of ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate?
ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxy-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 67629108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).